CID 6446028

1h-inden-1-one, 2,3-dihydro-2-(1,3-benzodioxol-5-ylmethylene)-

Structural Information

Molecular Formula
C17H12O3
SMILES
C\1C2=CC=CC=C2C(=O)/C1=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H12O3/c18-17-13(9-12-3-1-2-4-14(12)17)7-11-5-6-15-16(8-11)20-10-19-15/h1-8H,9-10H2/b13-7+
InChIKey
WHQQKWXTMFMTAO-NTUHNPAUSA-N
Compound name
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.07864 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.085916 156.9
[M+Na]+ 287.067858 166.5
[M-H]- 263.071364 167.3
[M+NH4]+ 282.112463 176.6
[M+K]+ 303.041798 163.6
[M+H-H2O]+ 247.075900 152.0
[M+HCOO]- 309.076841 177.8
[M+CH3COO]- 323.092491 170.7
[M+Na-2H]- 285.053306 161.0
[M]+ 264.07809142 158.6
[M]- 264.07918858 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.